1-(3-methoxy-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride

C13H20ClN3O5S — CID 120725790

IUPAC1-(3-methoxy-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
SMILESCOc1cc(S(=O)(=O)N2CCNC(C)C2C)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H19N3O5S.ClH/c1-9-10(2)15(7-6-14-9)22(19,20)11-4-5-12(16(17)18)13(8-11)21-3;/h4-5,8-10,14H,6-7H2,1-3H3;1H
InChIKeyYAIPSXLZPMRGOS-UHFFFAOYSA-N
MW365.84 g/mol
LogP1.40
Rot. Bonds4

About 1-(3-methoxy-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride

1-(3-methoxy-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride (PubChem CID 120725790) has the molecular formula C13H20ClN3O5S and a molecular weight of 365.84 g/mol. Its IUPAC name is 1-(3-methoxy-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-(3-methoxy-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
PubChem CID120725790
Molecular FormulaC13H20ClN3O5S
Molecular Weight365.84 g/mol
Exact Mass365.08
IUPAC Name1-(3-methoxy-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
SMILESCOc1cc(S(=O)(=O)N2CCNC(C)C2C)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H19N3O5S.ClH/c1-9-10(2)15(7-6-14-9)22(19,20)11-4-5-12(16(17)18)13(8-11)21-3;/h4-5,8-10,14H,6-7H2,1-3H3;1H
InChIKeyYAIPSXLZPMRGOS-UHFFFAOYSA-N
XLogP1.40
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725624
1-(4-methoxy-3-methylphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725829
1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120726038
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120726084
(3aR,6aS)-5-(3-methoxy-4-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120665463
[1-(3-methoxy-4-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969231
2,3-dimethyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120725621
1-(4-bromo-3-chlorophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725927
1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725892
1-(4-bromo-3-methylphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725401
1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 165373031
1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725803

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride?
The IUPAC name of 1-(3-methoxy-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride (CID 120725790) is 1-(3-methoxy-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride.
What is the SMILES notation for 1-(3-methoxy-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride?
The canonical SMILES for 1-(3-methoxy-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride is COc1cc(S(=O)(=O)N2CCNC(C)C2C)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of 1-(3-methoxy-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride?
The InChIKey is YAIPSXLZPMRGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S.ClH/c1-9-10(2)15(7-6-14-9)22(19,20)11-4-5-12(16(17)18)13(8-11)21-3;/h4-5,8-10,14H,6-7H2,1-3H3;1H.
What are the key properties of 1-(3-methoxy-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride?
1-(3-methoxy-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride has a molecular weight of 365.84 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride is sourced from PubChem (CID 120725790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).